Metabolomics Structure Database

 
MW REGNO: 78626
Common Name:Aureothin
Systematic Name:2-methoxy-3,5-dimethyl-6-[(2R,4Z)-tetrahydro-4-[(2E)-2-methyl-3-(4-nitrophenyl)-2-propen-1-ylidene]-2-furanyl]-4H-pyran-4-one
RefMet Name:Aureothin
Synonyms: [PubChem Synonyms]
Exact Mass:
397.1525 (neutral)    Calculate m/z:
Formula:C22H23NO6
InChIKey:GQKXCBCSVYJUMI-WACKOAQBSA-N
ClassyFire superclass:Benzenoids [C0002448]
ClassyFire class:Benzene and substituted derivatives [C0002279]
ClassyFire subclass:Nitrobenzenes [C0000036]
NP-MRD NMR spectra:View NMR spectra
SMILES:COC1OC([C@@H]2C/C(/CO2)=C/C(/C)=C/c2ccc(cc2)[N+]([O-])=O)=C(C)C(=O)C=1C
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:6569946
LIPID MAPS ID:LMPK09000036
CHEBI ID:80024
KEGG ID:C15689
NP-MRD ID(NMR):NP0025058
Plant Metabolite Hub(Pmhub):MS000004798

Calculated physicochemical properties (?):

Heavy Atoms: 29  
Rings: 3  
Aromatic Rings: 2  
Rotatable Bonds: 5  
van der Waals Molecular volume: 370.26 Å3 molecule-1  
Toplogical Polar Sufrace Area: 93.88 Å2 molecule-1  
Hydrogen Bond Donors:   
Hydrogen Bond Acceptors: 7  
logP: 5.85  
Molar Refractivity: 109.74  
Fraction sp3 Carbons:   
sp3 Carbons:   

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y

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